(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile

C13H14N2 — CID 59747934

IUPAC(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2c(c1)CCC[C@@H]2N
InChIInChI=1S/C13H14N2/c14-8-2-3-10-6-7-12-11(9-10)4-1-5-13(12)15/h2-3,6-7,9,13H,1,4-5,15H2/b3-2+/t13-/m0/s1
InChIKeyHIITXRUAUMFDAU-IBUXWKBASA-N
MW198.27 g/mol
LogP2.56
Rot. Bonds1

About (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile

(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile (PubChem CID 59747934) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile
PubChem CID59747934
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc2c(c1)CCC[C@@H]2N
InChIInChI=1S/C13H14N2/c14-8-2-3-10-6-7-12-11(9-10)4-1-5-13(12)15/h2-3,6-7,9,13H,1,4-5,15H2/b3-2+/t13-/m0/s1
InChIKeyHIITXRUAUMFDAU-IBUXWKBASA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile (CID 59747934) is (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile is N#C/C=C/c1ccc2c(c1)CCC[C@@H]2N.
What is the InChIKey of (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile?
The InChIKey is HIITXRUAUMFDAU-IBUXWKBASA-N. The full InChI is InChI=1S/C13H14N2/c14-8-2-3-10-6-7-12-11(9-10)4-1-5-13(12)15/h2-3,6-7,9,13H,1,4-5,15H2/b3-2+/t13-/m0/s1.
What are the key properties of (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile?
(E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile has a molecular weight of 198.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 59747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).